Structure of PDB 8qvl Chain A Binding Site BS01

Receptor Information
>8qvl Chain A (length=546) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATT
RLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKI
NRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLI
ESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTI
LVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLH
FVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSA
PPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPER
VRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNL
SRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYV
QQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVP
QMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR
Ligand information
Ligand ID4VY
InChIInChI=1S/C8H11BrN2O/c1-11(4-5-12)8-3-2-7(9)6-10-8/h2-3,6,12H,4-5H2,1H3
InChIKeyFWDPWBASDJULOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(CCO)c1ccc(cn1)Br
CACTVS 3.385CN(CCO)c1ccc(Br)cn1
ACDLabs 12.01Brc1cnc(N(C)CCO)cc1
FormulaC8 H11 Br N2 O
Name2-[(5-BROMO-2-PYRIDYL)-METHYL-AMINO]ETHANOL
ChEMBL
DrugBank
ZINCZINC000022053355
PDB chain8qvl Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8qvl Exploring serial crystallography for drug discovery.
Resolution2.14 Å
Binding residue
(original residue number in PDB)
D335 W336 M339 Y383 Q384 Y466
Binding residue
(residue number reindexed from 1)
D334 W335 M338 Y382 Q383 Y465
Annotation score1
External links
PDB RCSB:8qvl, PDBe:8qvl, PDBj:8qvl
PDBsum8qvl
PubMed39072424
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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